MS-ARMD is a computationally efficient, energy-conserving surface
crossing algorithm to investigate chemical reactions based on
empirical force fields.[1]} It uses parameterized force
fields for the reactant and product state and GAPOs
(GAussian×POlynomials) to describe the surface crossing region,
i.e. the region around the transition state (TS). The parametrized
force fields for the reactant and product complexes are iteratively
fit to reference data from electronic structure calculations.
